4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid

C23H18N4O3 — CID 108823324

IUPAC4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N4O3/c24-14-17(22(28)27-21-8-6-16(7-9-21)23(29)30)15-25-18-10-12-20(13-11-18)26-19-4-2-1-3-5-19/h1-13,15,25-26H,(H,27,28)(H,29,30)/b17-15-
InChIKeyXWYALOASSIVGIK-ICFOKQHNSA-N
MW398.42 g/mol
LogP4.59
Rot. Bonds7

About 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid

4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108823324) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108823324
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N4O3/c24-14-17(22(28)27-21-8-6-16(7-9-21)23(29)30)15-25-18-10-12-20(13-11-18)26-19-4-2-1-3-5-19/h1-13,15,25-26H,(H,27,28)(H,29,30)/b17-15-
InChIKeyXWYALOASSIVGIK-ICFOKQHNSA-N
XLogP4.59
TPSA114.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828170
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823346
4-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823375
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-3-(4-anilinoanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843368

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108823324) is 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is XWYALOASSIVGIK-ICFOKQHNSA-N. The full InChI is InChI=1S/C23H18N4O3/c24-14-17(22(28)27-21-8-6-16(7-9-21)23(29)30)15-25-18-10-12-20(13-11-18)26-19-4-2-1-3-5-19/h1-13,15,25-26H,(H,27,28)(H,29,30)/b17-15-.
What are the key properties of 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).